phenanthrene+CN C15H9N
A2_0f86544b37 · SMILES N#Cc1cccc2ccc3ccccc3c12 · InChIKey YHYZBEAWTMHNAI-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
52 infrared-active bands (500–3500 cm⁻¹); the strongest at 851 cm⁻¹ (11.8 µm), 50 km/mol.
cheap input (B3LYP): blue curve, sticks orange at the curve's peak scale. Lorentzian, FWHM 10 cm⁻¹; axis in km mol⁻¹ per cm⁻¹.
Band heights from the molecule's dipole derivatives and the same B3LYP Hessian as the listed positions (double harmonic).
Predicted spectrum (rung 3, the learned correction): computed by the pipeline, not drawn on this page; licensed for ring-ip, CH-stretch, CH-oop (decision 65).
How well is this shape known?
| measured on (ΔH network v1.3) | spectrum overlap cheap → corrected | height error cheap → corrected |
|---|---|---|
| 8 unseen simple aromatics (layer A), DFT stand-in for the higher level | 0.28 → 0.98 | 0.23 → 0.10 |
| 31 molecules of unseen scaffolds, DFT stand-in for the higher level | 0.37 → 0.97 | 0.51 → 0.24 |
| against coupled cluster | not measured for this version | |
Overlap: similarity of the two broadened spectra (1 = the same shape). Height error: relative error per band, weighted by height (0 = the same heights). "Corrected" is the learned correction on molecules it never saw; the pipeline serves it for the licensed families. Open: the dipole derivatives themselves are computed at the cheap level (on benzene they differ from coupled cluster by about 20 %).
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
69 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP; height = B3LYP band height (km/mol).
The B3LYP bands are drawn in the spectrum above; the table adds their heights, the ωB97X positions and the shift.
| # | B3LYP (cm⁻¹) | height (km/mol) | ωB97X (cm⁻¹) | shift |
|---|---|---|---|---|
| 1 | 31.3 | 2.16 | 55.3 | +24.0 |
| 2 | 94.3 | 0.61 | 113.3 | +18.9 |
| 3 | 157.1 | 0.30 | 175.3 | +18.2 |
| 4 | 165.5 | 6.71 | 181.8 | +16.4 |
| 5 | 231.2 | 2.04 | 233.5 | +2.3 |
| 6 | 250.7 | 0.41 | 265.0 | +14.3 |
| 7 | 251.9 | 0.47 | 266.6 | +14.6 |
| 8 | 372.8 | 1.85 | 375.2 | +2.3 |
| 9 | 392.2 | 1.19 | 408.7 | +16.6 |
| 10 | 413.8 | 2.24 | 421.3 | +7.4 |
| 11 | 427.6 | 7.51 | 443.8 | +16.2 |
| 12 | 499.9 | 2.23 | 509.8 | +9.9 |
| 13 | 506.0 | 0.33 | 511.1 | +5.0 |
| 14 | 513.5 | 0.58 | 517.2 | +3.8 |
| 15 | 536.3 | 0.34 | 546.1 | +9.8 |
| 16 | 552.4 | 0.59 | 557.5 | +5.1 |
| 17 | 578.8 | 0.00 | 592.3 | +13.6 |
| 18 | 608.3 | 0.41 | 620.6 | +12.3 |
| 19 | 641.1 | 1.73 | 653.0 | +12.0 |
| 20 | 680.9 | 1.84 | 688.1 | +7.2 |
| 21 | 728.9 | 12.74 | 735.8 | +6.9 |
| 22 | 731.4 | 2.61 | 743.2 | +11.8 |
| 23 | 759.4 | 36.99 | 769.1 | +9.7 |
| 24 | 793.4 | 0.05 | 808.1 | +14.7 |
| 25 | 802.5 | 3.38 | 809.2 | +6.7 |
| 26 | 814.5 | 3.86 | 830.6 | +16.1 |
| 27 | 851.0 | 49.53 | 864.4 | +13.4 |
| 28 | 856.1 | 1.42 | 867.7 | +11.6 |
| 29 | 887.8 | 5.01 | 909.4 | +21.7 |
| 30 | 932.3 | 0.59 | 957.4 | +25.1 |
| 31 | 955.4 | 1.27 | 988.4 | +32.9 |
| 32 | 973.8 | 0.71 | 1004.2 | +30.4 |
| 33 | 986.0 | 0.30 | 1011.2 | +25.2 |
| 34 | 995.5 | 0.01 | 1020.0 | +24.5 |
| 35 | 1000.7 | 0.51 | 1021.7 | +21.0 |
| 36 | 1012.8 | 1.17 | 1024.7 | +11.8 |
| 37 | 1081.1 | 1.94 | 1092.7 | +11.6 |
| 38 | 1128.5 | 2.01 | 1135.8 | +7.3 |
| 39 | 1163.7 | 1.39 | 1171.5 | +7.8 |
| 40 | 1190.5 | 0.07 | 1172.3 | -18.2 |
| 41 | 1200.0 | 2.51 | 1206.7 | +6.7 |
| 42 | 1205.0 | 2.28 | 1208.9 | +3.9 |
| 43 | 1240.3 | 0.13 | 1230.7 | -9.6 |
| 44 | 1252.7 | 0.83 | 1258.5 | +5.8 |
| 45 | 1265.8 | 2.59 | 1277.0 | +11.2 |
| 46 | 1297.9 | 9.24 | 1304.6 | +6.7 |
| 47 | 1337.2 | 2.78 | 1347.9 | +10.7 |
| 48 | 1362.9 | 4.89 | 1351.8 | -11.1 |
| 49 | 1383.3 | 2.48 | 1369.8 | -13.5 |
| 50 | 1431.3 | 12.23 | 1452.0 | +20.7 |
| 51 | 1466.5 | 0.45 | 1475.6 | +9.1 |
| 52 | 1482.6 | 4.46 | 1500.3 | +17.7 |
| 53 | 1503.1 | 12.33 | 1515.2 | +12.1 |
| 54 | 1546.8 | 2.82 | 1571.5 | +24.8 |
| 55 | 1579.6 | 4.42 | 1609.0 | +29.4 |
| 56 | 1620.8 | 1.40 | 1656.7 | +35.9 |
| 57 | 1643.8 | 0.55 | 1678.6 | +34.8 |
| 58 | 1669.4 | 2.80 | 1702.6 | +33.1 |
| 59 | 1682.5 | 3.60 | 1721.2 | +38.8 |
| 60 | 2331.8 | 29.63 | 2373.4 | +41.6 |
| 61 | 3180.7 | 0.60 | 3224.8 | +44.0 |
| 62 | 3183.7 | 2.90 | 3226.6 | +42.9 |
| 63 | 3189.0 | 3.15 | 3232.3 | +43.3 |
| 64 | 3195.9 | 10.41 | 3238.5 | +42.7 |
| 65 | 3201.9 | 32.93 | 3244.9 | +43.0 |
| 66 | 3208.8 | 10.83 | 3251.2 | +42.3 |
| 67 | 3211.3 | 31.64 | 3252.8 | +41.5 |
| 68 | 3222.7 | 9.60 | 3265.1 | +42.5 |
| 69 | 3286.0 | 3.84 | 3332.2 | +46.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 6 cm⁻¹.
Provenance
- Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: ubuntu-32gb-hel1-11, 2026-09-20 19:13:34 → 2026-09-20 20:52:09, 5915 s, peak 6.14 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 0, ωB97X 0
- Cheap-level band heights: dipole derivatives dipole_b3lyp_cphf.npz, Hessian hessian_b3lyp.npz
- Source files: corpus factory · manifest